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Hi, I’m Andrea!

I’m a PhD researcher in Computer Science at University College London, where I work on creating more reliable and less biased virtual screening pipelines for drug discovery. I use active learning and Bayesian optimization to better predict which molecules are most likely to succeed in real-world lab testing.

My work comes from the belief that improved computational tools can speed up the discovery of new therapeutics, supporting global health and a more sustainable future. This goal is part of a wider commitment to human dignity and care for the environment.

Outside the lab, I find inspiration in art and in my dog, whose remarkable sense of smell reminds me every day of the wonderful variety of intelligence in the world. Read More

Education
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    University College London

    Computer Science

    PhD

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    Charles University in Prague, Faculty of Mathematics and Physics

    Mathematics

    Masters

Last updated 2026-02-20

My Publications

  1. COBALT: Censored Optimization and Bayesian Active Learning Techniques
    Karlová, Andrea, Kabra, R., Souza, D., and Paige, B.
    In Conference on Uncertainty in Artificial Intelligence 2026
  2. CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2
    Herasymenko, O., and others,
    Journal of Chemical Information and Modeling 2026
  3. CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV2 Helicase Nsp13
    Herasymenko, O., and others,
    Journal of Chemical Information and Modeling 2025
  4. Variational Inference with Censored Gaussian Process Regressors
    Karlová, Andrea, Kabra, R., Souza, D., and Paige, B.
    In ICML 2024 Workshop on Structured Probabilistic Inference & Generative Modeling 2024
  5. SWUS: Active Learning with Structure Weighted Uncertainty Score
    Karlová, Andrea, and Paige, B.
    In Conference Workshop: Accessible and Efficient Foundation Models for Biological Discovery, ICML 2024 2024
  6. PEPSI: Post-docking Evaluation with Protein-Small Molecules Interaction
    Karlová, Andrea, Dehaen, W., Penciu, A., Dallaway, R., and Goonatilake, S.
    In Conference Workshop, WCB ICML 2022 2022
  7. How to Reward Your Drug Agent
    Karlová, Andrea, Dehaen, Wim, and Penciu, Andrei
    In Conference Workshop: DGMs and Applications NeurIPS 2021 2021
  8. Molecular Fingerprint VAE
    Karlová, Andrea, Dehaen, Wim, and Svozil, Daniel
    In ICML Workshop on Computational Biology 2021
  9. Virtual Screening for Perovskites Discovery
    Karlová, Andrea, Underwood, Cameron C.L., and Silva, Ravi
    In ICML 2021 Workshop on Tackling Climate Change with Machine Learning 2021
  10. Robustness of Latent Representations of Variational Autoencoders
    Karlová, Andrea
    In ICML Workshop on Uncertainty and Robustness in Deep Learning 2020
  11. Distributional Tail Estimation through its Characteristic Function
    Klebanov, L., and Karlová, Andrea
    Journal of Mathematical Sciences 2018
  12. On Beyond Black
    Karlová, Andrea, and Hagan, Patrick S.
    Wilmott 2016
  13. On distribution of product of stable laws
    Karlová, Andrea
    SIAM Theory of Probability and its Applications 2015
  14. Levy Processes and Balayage Spaces
    Karlová, Andrea
    In ROBUST 2008, Proceedings of the 13th Summer School of the Union of Czech Mathematicians and Physicists 2008

© 2026 Andrea Karlova